smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CNC(=O)CNc1nc(Cl)nc(NCC(=O)NCC(=O)[O-])n1	ZINC000001585609	212250378	/nfs/dbraw/zinc/25/03/78/212250378.db2.gz	RTPHGVWCNAXWQW-UHFFFAOYSA-N	-2	0	375.729	-2.250	40	0		GAABRL
C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000003966198	570353590	/nfs/dbraw/zinc/35/35/90/570353590.db2.gz	HGHOBRRUMWJWCU-FXQIFTODSA-N	-2	0	390.349	-3.157	40	0	investigational	GAABRL
O=C([O-])CCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@@H]21	ZINC000004012797	220670355	/nfs/dbraw/zinc/67/03/55/220670355.db2.gz	YSBXBRVNFWEUCH-RAMBHLAJSA-N	-2	0	390.348	-1.046	40	0		GAABRL
O=C([O-])CCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@H]21	ZINC000004012800	206498351	/nfs/dbraw/zinc/49/83/51/206498351.db2.gz	YSBXBRVNFWEUCH-HBUPXYLZSA-N	-2	0	390.348	-1.046	40	0		GAABRL
C[C@H](NC=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004544775	206528095	/nfs/dbraw/zinc/52/80/95/206528095.db2.gz	MGTWSAMSPAJZLQ-CIUDSAMLSA-N	-2	0	390.349	-3.852	40	0		GAABRL
C[C@H](NC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004544788	206293381	/nfs/dbraw/zinc/29/33/81/206293381.db2.gz	MGTWSAMSPAJZLQ-XHNCKOQMSA-N	-2	0	390.349	-3.852	40	0		GAABRL
C[C@H](C(=O)[O-])[C@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000005492924	570442091	/nfs/dbraw/zinc/44/20/91/570442091.db2.gz	HWVUUTNORPSCNF-GYFUMCAFSA-N	-2	0	397.344	-1.976	40	0		GAABRL
C[C@@H](C(=O)[O-])[C@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000005492925	570442486	/nfs/dbraw/zinc/44/24/86/570442486.db2.gz	HWVUUTNORPSCNF-GDPMAWPOSA-N	-2	0	397.344	-1.976	40	0		GAABRL
C[C@H](C(=O)[O-])[C@@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000005492927	570442510	/nfs/dbraw/zinc/44/25/10/570442510.db2.gz	HWVUUTNORPSCNF-QXOTZUAISA-N	-2	0	397.344	-1.976	40	0		GAABRL
C[C@@H](C(=O)[O-])[C@@H](Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000005492928	570442632	/nfs/dbraw/zinc/44/26/32/570442632.db2.gz	HWVUUTNORPSCNF-HTJWUNGVSA-N	-2	0	397.344	-1.976	40	0		GAABRL
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000005743116	204150757	/nfs/dbraw/zinc/15/07/57/204150757.db2.gz	BPZXYEUJBFHASJ-PXMDKTAGSA-N	-2	0	379.291	-1.574	40	0		GAABRL
Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000005743117	530072282	/nfs/dbraw/zinc/07/22/82/530072282.db2.gz	BPZXYEUJBFHASJ-HAVMAKPUSA-N	-2	0	379.291	-1.574	40	0		GAABRL
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=S)[nH]1	ZINC000005743118	530072319	/nfs/dbraw/zinc/07/23/19/530072319.db2.gz	BPZXYEUJBFHASJ-HFXAWCPLSA-N	-2	0	379.291	-1.574	40	0		GAABRL
Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=S)[nH]1	ZINC000005743119	530072271	/nfs/dbraw/zinc/07/22/71/530072271.db2.gz	BPZXYEUJBFHASJ-FULWYAMNSA-N	-2	0	379.291	-1.574	40	0		GAABRL
O=C([O-])CCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@H]21	ZINC000008435030	570531592	/nfs/dbraw/zinc/53/15/92/570531592.db2.gz	YSBXBRVNFWEUCH-HHMWQAMYSA-N	-2	0	390.348	-1.046	40	0		GAABRL
N=c1[n-]nc2nc(C3(c4nc5n[n-]c(=N)n5nc4[O-])CCCC3=O)c([O-])nn12	ZINC000008655808	570536630	/nfs/dbraw/zinc/53/66/30/570536630.db2.gz	KDGSBKAVZPTOMF-UHFFFAOYSA-N	-4	0	384.320	-3.197	40	0		GAABRL
O=P([O-])([O-])OC[C@H]1O[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000013515641	210064603	/nfs/dbraw/zinc/06/46/03/210064603.db2.gz	PQGCEDQWHSBAJP-AIHAYLRMSA-N	-5	0	390.067	-2.231	40	0	in-vitro	GAABRL
CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)[O-]	ZINC000015249300	205898527	/nfs/dbraw/zinc/89/85/27/205898527.db2.gz	RITGLGZGMSTJIQ-DDHJBXDOSA-N	-2	0	378.286	-1.118	40	0		GAABRL
CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)[O-]	ZINC000015249310	570903918	/nfs/dbraw/zinc/90/39/18/570903918.db2.gz	RITGLGZGMSTJIQ-WRWGMCAJSA-N	-2	0	378.286	-1.118	40	0		GAABRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000015721871	210163502	/nfs/dbraw/zinc/16/35/02/210163502.db2.gz	NKLRYVLERDYDBI-FXQIFTODSA-N	-3	0	391.333	-2.428	40	0		GAABRL
O=C([O-])[C@H](CO)NC(=O)NCCCCCCNC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000016136309	210184548	/nfs/dbraw/zinc/18/45/48/210184548.db2.gz	WUBSWIDHCRRNAC-UWVGGRQHSA-N	-2	0	378.382	-1.964	40	0		GAABRL
O=C([O-])[C@@H](CO)NC(=O)NCCCCCCNC(=O)N[C@H](CO)C(=O)[O-]	ZINC000016136311	570914574	/nfs/dbraw/zinc/91/45/74/570914574.db2.gz	WUBSWIDHCRRNAC-NXEZZACHSA-N	-2	0	378.382	-1.964	40	0		GAABRL
NC(=O)C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1)C(=O)[O-]	ZINC000016386282	570924152	/nfs/dbraw/zinc/92/41/52/570924152.db2.gz	SHDQOPYXHHIBLD-UWVGGRQHSA-N	-2	0	394.340	-2.197	40	0		GAABRL
NC(=O)C[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])c1)C(=O)[O-]	ZINC000016386285	570923835	/nfs/dbraw/zinc/92/38/35/570923835.db2.gz	SHDQOPYXHHIBLD-NXEZZACHSA-N	-2	0	394.340	-2.197	40	0		GAABRL
NC(=O)C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1)C(=O)[O-]	ZINC000016400934	210189090	/nfs/dbraw/zinc/18/90/90/210189090.db2.gz	FJSZWTDKNDSOBT-UWVGGRQHSA-N	-2	0	394.340	-2.197	40	0		GAABRL
NC(=O)C[C@@H](NC(=O)c1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cc1)C(=O)[O-]	ZINC000016400937	221362049	/nfs/dbraw/zinc/36/20/49/221362049.db2.gz	FJSZWTDKNDSOBT-NXEZZACHSA-N	-2	0	394.340	-2.197	40	0		GAABRL
NC(=O)C[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1)C(=O)[O-]	ZINC000016400940	221361396	/nfs/dbraw/zinc/36/13/96/221361396.db2.gz	FJSZWTDKNDSOBT-AOOOYVTPSA-N	-2	0	394.340	-2.197	40	0		GAABRL
O=C([O-])[C@@H](CO)NC(=O)NCCCCCCNC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000017720898	210209464	/nfs/dbraw/zinc/20/94/64/210209464.db2.gz	WUBSWIDHCRRNAC-AOOOYVTPSA-N	-2	0	378.382	-1.964	40	0		GAABRL
NC(=O)C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])c1)C(=O)[O-]	ZINC000018058559	570950181	/nfs/dbraw/zinc/95/01/81/570950181.db2.gz	SHDQOPYXHHIBLD-AOOOYVTPSA-N	-2	0	394.340	-2.197	40	0		GAABRL
O=C([O-])c1cc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O	ZINC000065356748	570759497	/nfs/dbraw/zinc/75/94/97/570759497.db2.gz	FYKJWPNWCJGLBP-DKQGBHPVSA-N	-2	0	382.277	-1.238	40	0		GAABRL
O=C([O-])C[C@H]1O/C(=C\CO)[C@H](C(=O)[O-])N1C(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	ZINC000077285948	212059021	/nfs/dbraw/zinc/05/90/21/212059021.db2.gz	WDFKSRMFLRKPLO-BJBUEPEESA-N	-2	0	398.324	-2.191	40	0	in-vitro	GAABRL
CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000101060389	211393630	/nfs/dbraw/zinc/39/36/30/211393630.db2.gz	RITGLGZGMSTJIQ-BKUVIOGVSA-N	-2	0	378.286	-1.118	40	0		GAABRL
NCC[NH2+][C@@H](CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000112987836	570262415	/nfs/dbraw/zinc/26/24/15/570262415.db2.gz	GBGYSOHUJQXGIX-QMMMGPOBSA-N	-4	0	393.349	-2.463	40	0		GAABRL
NCC[NH2+][C@H](CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000112987837	570262367	/nfs/dbraw/zinc/26/23/67/570262367.db2.gz	GBGYSOHUJQXGIX-MRVPVSSYSA-N	-4	0	393.349	-2.463	40	0		GAABRL
[NH3+][C@H]1C=CN([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])O2)C(=O)N1	ZINC000584578391	530109306	/nfs/dbraw/zinc/10/93/06/530109306.db2.gz	KEIGXEFGDSBCEL-CWKFCGSDSA-N	-2	0	389.194	-1.488	40	0		GAABRL
[NH3+][C@@H]1C=CN([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])O2)C(=O)N1	ZINC000584578392	530109236	/nfs/dbraw/zinc/10/92/36/530109236.db2.gz	KEIGXEFGDSBCEL-KVPKETBZSA-N	-2	0	389.194	-1.488	40	0		GAABRL